Index

Symbols

(Q) CORRECTION ENERGY

(T) CORRECTION ENERGY [Q] CORRECTION ENERGY

A

A-(T) CORRECTION ENERGY A-CCSD(T) CORRELATION ENERGY A-CCSD(T) TOTAL ENERGY A-CCSD(T) TOTAL GRADIENT A-CCSD(T) TOTAL HESSIAN activate() in module qcdb

add() qcdb.BasisSet method qcdb.Keywords method add_alias() qcdb.Keywords method AliasKeyword class in qcdb ao_to_shell() qcdb.BasisSet method atomic_basis_set() qcdb.BasisSet method axis_representation() qcdb.Molecule method

B

B(T) CORRECTION ENERGY B2GPPLYP DIPOLE B2GPPLYP DOUBLE-HYBRID CORRECTION ENERGY B2GPPLYP FUNCTIONAL TOTAL ENERGY B2GPPLYP QUADRUPOLE B2GPPLYP TOTAL ENERGY B2PLYP DIPOLE B2PLYP DOUBLE-HYBRID CORRECTION ENERGY B2PLYP FUNCTIONAL TOTAL ENERGY B2PLYP QUADRUPOLE B2PLYP TOTAL ENERGY B2PLYP-D2 DISPERSION CORRECTION ENERGY B2PLYP-D2 DISPERSION CORRECTION GRADIENT B2PLYP-D2 TOTAL ENERGY B2PLYP-D3 DISPERSION CORRECTION ENERGY B2PLYP-D3 DISPERSION CORRECTION GRADIENT B2PLYP-D3 TOTAL ENERGY B2PLYP-D3(BJ) DISPERSION CORRECTION ENERGY B2PLYP-D3(BJ) DISPERSION CORRECTION GRADIENT B2PLYP-D3(BJ) TOTAL ENERGY B2PLYP-D3M DISPERSION CORRECTION ENERGY B2PLYP-D3M DISPERSION CORRECTION GRADIENT B2PLYP-D3M TOTAL ENERGY B2PLYP-D3M(BJ) DISPERSION CORRECTION ENERGY B2PLYP-D3M(BJ) DISPERSION CORRECTION GRADIENT B2PLYP-D3M(BJ) TOTAL ENERGY B3LYP DIPOLE B3LYP FUNCTIONAL TOTAL ENERGY B3LYP QUADRUPOLE B3LYP TOTAL ENERGY B3LYP TOTAL GRADIENT B3LYP-D2 DISPERSION CORRECTION ENERGY B3LYP-D2 DISPERSION CORRECTION GRADIENT B3LYP-D2 TOTAL ENERGY B3LYP-D3 DISPERSION CORRECTION ENERGY B3LYP-D3 DISPERSION CORRECTION GRADIENT B3LYP-D3 TOTAL ENERGY B3LYP-D3(BJ) DISPERSION CORRECTION ENERGY B3LYP-D3(BJ) DISPERSION CORRECTION GRADIENT B3LYP-D3(BJ) TOTAL ENERGY B3LYP-D3M DISPERSION CORRECTION ENERGY B3LYP-D3M DISPERSION CORRECTION GRADIENT B3LYP-D3M TOTAL ENERGY B3LYP-D3M(BJ) DISPERSION CORRECTION ENERGY B3LYP-D3M(BJ) DISPERSION CORRECTION GRADIENT B3LYP-D3M(BJ) TOTAL ENERGY B3LYP5 DIPOLE B3LYP5 FUNCTIONAL TOTAL ENERGY B3LYP5 QUADRUPOLE B3LYP5 TOTAL ENERGY B3LYP5 TOTAL GRADIENT B3LYP5-D2 DISPERSION CORRECTION ENERGY B3LYP5-D2 DISPERSION CORRECTION GRADIENT B3LYP5-D2 TOTAL ENERGY B3LYP5-D3 DISPERSION CORRECTION ENERGY B3LYP5-D3 DISPERSION CORRECTION GRADIENT B3LYP5-D3 TOTAL ENERGY B3LYP5-D3(BJ) DISPERSION CORRECTION ENERGY B3LYP5-D3(BJ) DISPERSION CORRECTION GRADIENT B3LYP5-D3(BJ) TOTAL ENERGY B3LYP5-D3M DISPERSION CORRECTION ENERGY B3LYP5-D3M DISPERSION CORRECTION GRADIENT B3LYP5-D3M TOTAL ENERGY B3LYP5-D3M(BJ) DISPERSION CORRECTION ENERGY B3LYP5-D3M(BJ) DISPERSION CORRECTION GRADIENT B3LYP5-D3M(BJ) TOTAL ENERGY B787() qcdb.Molecule method B86BPBE DIPOLE B86BPBE FUNCTIONAL TOTAL ENERGY B86BPBE QUADRUPOLE B86BPBE TOTAL ENERGY

B97-0 FUNCTIONAL TOTAL ENERGY B97-0 TOTAL ENERGY B97-D FUNCTIONAL TOTAL ENERGY B97-D TOTAL ENERGY B97-D2 DISPERSION CORRECTION ENERGY B97-D2 DISPERSION CORRECTION GRADIENT B97-D2 TOTAL ENERGY B97-D3 DISPERSION CORRECTION ENERGY B97-D3 DISPERSION CORRECTION GRADIENT B97-D3 TOTAL ENERGY B97-D3(BJ) DISPERSION CORRECTION ENERGY B97-D3(BJ) DISPERSION CORRECTION GRADIENT B97-D3(BJ) TOTAL ENERGY B97-D3M DISPERSION CORRECTION ENERGY B97-D3M DISPERSION CORRECTION GRADIENT B97-D3M TOTAL ENERGY B97-D3M(BJ) DISPERSION CORRECTION ENERGY B97-D3M(BJ) DISPERSION CORRECTION GRADIENT B97-D3M(BJ) TOTAL ENERGY BasisSet class in qcdb BasisSetFileNotFound BasisSetNotDefined BasisSetNotFound BCCD CORRELATION ENERGY BCCD TOTAL ENERGY BCCD(T) CORRELATION ENERGY BCCD(T) TOTAL ENERGY BFS() qcdb.Molecule method BLYP DIPOLE BLYP FUNCTIONAL TOTAL ENERGY BLYP QUADRUPOLE BLYP TOTAL ENERGY BLYP-D2 DISPERSION CORRECTION ENERGY BLYP-D2 DISPERSION CORRECTION GRADIENT BLYP-D2 TOTAL ENERGY BLYP-D3 DISPERSION CORRECTION ENERGY BLYP-D3 DISPERSION CORRECTION GRADIENT BLYP-D3 TOTAL ENERGY BLYP-D3(BJ) DISPERSION CORRECTION ENERGY BLYP-D3(BJ) DISPERSION CORRECTION GRADIENT BLYP-D3(BJ) TOTAL ENERGY BLYP-D3M DISPERSION CORRECTION ENERGY BLYP-D3M DISPERSION CORRECTION GRADIENT BLYP-D3M TOTAL ENERGY BLYP-D3M(BJ) DISPERSION CORRECTION ENERGY BLYP-D3M(BJ) DISPERSION CORRECTION GRADIENT BLYP-D3M(BJ) TOTAL ENERGY BOP DIPOLE BOP FUNCTIONAL TOTAL ENERGY BOP QUADRUPOLE BOP TOTAL ENERGY BP86 DIPOLE BP86 FUNCTIONAL TOTAL ENERGY BP86 QUADRUPOLE BP86 TOTAL ENERGY BP86-D2 DISPERSION CORRECTION ENERGY BP86-D2 DISPERSION CORRECTION GRADIENT BP86-D2 TOTAL ENERGY BP86-D3 DISPERSION CORRECTION ENERGY BP86-D3 DISPERSION CORRECTION GRADIENT BP86-D3 TOTAL ENERGY BP86-D3(BJ) DISPERSION CORRECTION ENERGY BP86-D3(BJ) DISPERSION CORRECTION GRADIENT BP86-D3(BJ) TOTAL ENERGY BP86-D3M DISPERSION CORRECTION ENERGY BP86-D3M DISPERSION CORRECTION GRADIENT BP86-D3M TOTAL ENERGY BP86-D3M(BJ) DISPERSION CORRECTION ENERGY BP86-D3M(BJ) DISPERSION CORRECTION GRADIENT BP86-D3M(BJ) TOTAL ENERGY build() qcdb.BasisSet static method

C

CAM-B3LYP DIPOLE CAM-B3LYP FUNCTIONAL TOTAL ENERGY CAM-B3LYP QUADRUPOLE CAM-B3LYP TOTAL ENERGY CBS CORRELATION ENERGY CBS REFERENCE ENERGY CBS TOTAL ENERGY cbs() in module qcdb CC D1 DIAGNOSTIC CC D2 DIAGNOSTIC CC DIPOLE CC NEW D1 DIAGNOSTIC CC QUADRUPOLE CC T1 DIAGNOSTIC CC2 CORRELATION ENERGY CC2 DOUBLES ENERGY CC2 OPPOSITE-SPIN CORRELATION ENERGY CC2 SAME-SPIN CORRELATION ENERGY CC2 SINGLES ENERGY CC2 TOTAL ENERGY CC2 TOTAL GRADIENT CC2 TOTAL HESSIAN CC3 CORRELATION ENERGY CC3 DOUBLES ENERGY CC3 OPPOSITE-SPIN CORRELATION ENERGY CC3 SAME-SPIN CORRELATION ENERGY CC3 SINGLES ENERGY CC3 TOTAL ENERGY CCD CORRELATION ENERGY CCD DOUBLES ENERGY CCD OPPOSITE-SPIN CORRELATION ENERGY CCD SAME-SPIN CORRELATION ENERGY CCD SINGLES ENERGY CCD TOTAL ENERGY CCD TOTAL GRADIENT CCD TOTAL HESSIAN CCSD CORRELATION ENERGY CCSD DBOC ENERGY CCSD DIPOLE CCSD DIPOLE GRADIENT CCSD DOUBLES ENERGY CCSD ITERATIONS CCSD OPPOSITE-SPIN CORRELATION ENERGY CCSD QUADRUPOLE CCSD SAME-SPIN CORRELATION ENERGY CCSD SINGLES ENERGY CCSD TOTAL ENERGY CCSD TOTAL GRADIENT CCSD TOTAL HESSIAN CCSD(T) CORRELATION ENERGY CCSD(T) DIPOLE CCSD(T) DIPOLE GRADIENT CCSD(T) QUADRUPOLE CCSD(T) TOTAL ENERGY CCSD(T) TOTAL GRADIENT CCSD(T) TOTAL HESSIAN CCSD+T(CCSD) CORRELATION ENERGY CCSD+T(CCSD) TOTAL ENERGY CCSDT (PBE) CORRELATION ENERGY (PBE) CCSDT CORRELATION ENERGY CCSDT DOUBLES ENERGY CCSDT OPPOSITE-SPIN CORRELATION ENERGY CCSDT SAME-SPIN CORRELATION ENERGY CCSDT SINGLES ENERGY CCSDT TOTAL ENERGY CCSDT TOTAL GRADIENT CCSDT TOTAL HESSIAN CCSDT(Q) CORRELATION ENERGY CCSDT(Q) TOTAL ENERGY CCSDT(Q) TOTAL GRADIENT CCSDT-1A CORRELATION ENERGY CCSDT-1A TOTAL ENERGY CCSDT-1A TOTAL GRADIENT CCSDT-1A TOTAL HESSIAN CCSDT-1B CORRELATION ENERGY CCSDT-1B TOTAL ENERGY

CCSDT-1B TOTAL GRADIENT CCSDT-1B TOTAL HESSIAN CCSDT-2 CORRELATION ENERGY CCSDT-2 TOTAL ENERGY CCSDT-2 TOTAL GRADIENT CCSDT-2 TOTAL HESSIAN CCSDT-3 CORRELATION ENERGY CCSDT-3 TOTAL ENERGY CCSDT-3 TOTAL GRADIENT CCSDT-3 TOTAL HESSIAN CCSDT[Q] CORRELATION ENERGY CCSDT[Q] TOTAL ENERGY CCSDTQ CORRELATION ENERGY CCSDTQ DOUBLES ENERGY CCSDTQ OPPOSITE-SPIN CORRELATION ENERGY CCSDTQ SAME-SPIN CORRELATION ENERGY CCSDTQ SINGLES ENERGY CCSDTQ TOTAL ENERGY CCSDTQ TOTAL GRADIENT center_of_charge() qcdb.Molecule method CEPA(0) CORRELATION ENERGY CEPA(0) DOUBLES ENERGY CEPA(0) OPPOSITE-SPIN CORRELATION ENERGY CEPA(0) SAME-SPIN CORRELATION ENERGY CEPA(0) SINGLES ENERGY CEPA(0) TOTAL ENERGY CI CORRELATION ENERGY CI ROOT 0 CORRELATION ENERGY CI ROOT 0 TOTAL ENERGY CI ROOT 1 CORRELATION ENERGY CI ROOT 1 TOTAL ENERGY CI ROOT 2 CORRELATION ENERGY CI ROOT 2 TOTAL ENERGY CI ROOT 3 CORRELATION ENERGY CI ROOT 3 TOTAL ENERGY CI TOTAL ENERGY CISD CORRELATION ENERGY CISD DOUBLES ENERGY CISD OPPOSITE-SPIN CORRELATION ENERGY CISD SAME-SPIN CORRELATION ENERGY CISD SINGLES ENERGY CISD TOTAL ENERGY CISDT CORRELATION ENERGY CISDT TOTAL ENERGY CISDTQ CORRELATION ENERGY CISDTQ TOTAL ENERGY compare_dicts() in module qcdb compare_matrices() in module qcdb compare_vibinfos() in module qcdb compute() in module qcdb compute_phi() qcdb.BasisSet method concatenate() qcdb.BasisSet method construct() qcdb.BasisSet class method constructor_basisset_center() qcdb.BasisSet method constructor_role_mol_shellmap() qcdb.BasisSet method constructor_zero_ao_basis() qcdb.BasisSet method corl_xtpl_helgaker_2() in module qcdb CR-CC(2,3) CORRELATION ENERGY CR-CC(2,3) TOTAL ENERGY CR-CC(2,3),A CORRELATION ENERGY CR-CC(2,3),A TOTAL ENERGY CR-CCSD(T) CORRELATION ENERGY CR-CCSD(T) TOTAL ENERGY CR-CCSD[T] CORRELATION ENERGY CR-CCSD[T] TOTAL ENERGY CURRENT CORRELATION ENERGY CURRENT DIPOLE CURRENT DIPOLE GRADIENT CURRENT ENERGY CURRENT GRADIENT CURRENT HESSIAN CURRENT REFERENCE ENERGY CUSTOM D2 DISPERSION CORRECTION ENERGY CUSTOM D2 DISPERSION CORRECTION GRADIENT CUSTOM SCS-CCSD CORRELATION ENERGY CUSTOM SCS-CCSD TOTAL ENERGY CUSTOM SCS-MP2 CORRELATION ENERGY CUSTOM SCS-MP2 TOTAL ENERGY

D

decontract() qcdb.BasisSet static method DFT FUNCTIONAL TOTAL ENERGY DFT TOTAL ENERGY DFT TOTAL GRADIENT DFT VV10 ENERGY DFT XC ENERGY Dftd3Error diatomic() in module qcdb DISPERSION CORRECTION ENERGY DISPERSION CORRECTION GRADIENT disputed() qcdb.Keyword method disputed2() qcdb.Keyword method DLDF+D09 DIPOLE DLDF+D09 FUNCTIONAL TOTAL ENERGY DLDF+D09 QUADRUPOLE

DLDF+D09 TOTAL ENERGY DLDF-DAS2009 DISPERSION CORRECTION ENERGY DMRG-CASPT2 TOTAL ENERGY DMRG-SCF TOTAL ENERGY DOUBLE-HYBRID CORRECTION ENERGY DSD-BLYP DIPOLE DSD-BLYP DOUBLE-HYBRID CORRECTION ENERGY DSD-BLYP FUNCTIONAL TOTAL ENERGY DSD-BLYP QUADRUPOLE DSD-BLYP TOTAL ENERGY DSD-PBEP86 DIPOLE DSD-PBEP86 DOUBLE-HYBRID CORRECTION ENERGY DSD-PBEP86 FUNCTIONAL TOTAL ENERGY DSD-PBEP86 QUADRUPOLE DSD-PBEP86 TOTAL ENERGY

E

energy() in module qcdb environment variable PYTHONPATH EOM-CCSD ROOT 0 -> ROOT 1 EXCITATION ENERGY - [] SYMMETRY EOM-CCSD ROOT 0 -> ROOT 1 TOTAL ENERGY - [] SYMMETRY EOM-CCSD ROOT 0 -> ROOT 2 EXCITATION ENERGY - [] SYMMETRY

EOM-CCSD ROOT 0 -> ROOT 2 TOTAL ENERGY - [] SYMMETRY EOM-CCSD ROOT 0 -> ROOT 3 EXCITATION ENERGY - [] SYMMETRY EOM-CCSD ROOT 0 -> ROOT 3 TOTAL ENERGY - [] SYMMETRY EOM-CCSD ROOT 0 -> ROOT 4 EXCITATION ENERGY - [] SYMMETRY EOM-CCSD ROOT 0 -> ROOT 4 TOTAL ENERGY - [] SYMMETRY exp_ao qcdb.BasisSet attribute export_for_libmints() qcdb.BasisSet method

F

FCI CORRELATION ENERGY FCI TOTAL ENERGY FeatureDeprecated FeatureNotImplemented FINDIF NUMBER format_basis_for_cfour() qcdb.Molecule method format_basis_for_nwchem() qcdb.Molecule method format_basis_for_nwchem_puream() qcdb.Molecule method format_molecule_for_mol() qcdb.Molecule method format_molecule_for_psi4() qcdb.Molecule method FragmentCountError

frequency() in module qcdb from_arrays() qcdb.Molecule static method from_dict() qcdb.Molecule class method from_schema() qcdb.Molecule static method from_string() qcdb.Molecule static method FT97 DIPOLE FT97 FUNCTIONAL TOTAL ENERGY FT97 QUADRUPOLE FT97 TOTAL ENERGY function_to_center() qcdb.BasisSet method function_to_shell() qcdb.BasisSet method

G

geometric() in module qcdb get_active_options() in module qcdb get_ao_sorted_list() qcdb.BasisSet method get_ao_sorted_shell() qcdb.BasisSet method get_variable() in module qcdb

gradient() in module qcdb GRID ELECTRONS ALPHA GRID ELECTRONS BETA GRID ELECTRONS TOTAL GROUND-STATE SYMMETRY

H

has_puream() qcdb.BasisSet method has_variable() in module qcdb hessian() in module qcdb HF DIPOLE HF DIPOLE GRADIENT

HF QUADRUPOLE HF TOTAL ENERGY HF TOTAL GRADIENT HF TOTAL HESSIAN HOMO

I

IncompleteAtomError inertia_tensor() qcdb.Molecule method inertia_tensor_partial() qcdb.Molecule method inertial_system() qcdb.Molecule method inertial_system_partial() qcdb.Molecule method inherit() qcdb.Keyword method

init_with_mol2() qcdb.Molecule class method init_with_xyz() qcdb.Molecule class method initialize_singletons() qcdb.BasisSet method initialized_shared qcdb.BasisSet attribute is_default() qcdb.Keyword method is_required() qcdb.Keyword method

K

Keyword class in qcdb KeywordReconciliationError

Keywords class in qcdb KeywordValidationError

L

LCCD CORRELATION ENERGY LCCD DOUBLES ENERGY LCCD OPPOSITE-SPIN CORRELATION ENERGY LCCD SAME-SPIN CORRELATION ENERGY LCCD SINGLES ENERGY LCCD TOTAL ENERGY LCCD TOTAL GRADIENT LCCD TOTAL HESSIAN LCCSD CORRELATION ENERGY

LCCSD DOUBLES ENERGY LCCSD OPPOSITE-SPIN CORRELATION ENERGY LCCSD SAME-SPIN CORRELATION ENERGY LCCSD SINGLES ENERGY LCCSD TOTAL ENERGY LEFT-RIGHT CC2 EIGENVECTOR OVERLAP LEFT-RIGHT CCSD EIGENVECTOR OVERLAP LEFT-RIGHT CCSD(T) EIGENVECTOR OVERLAP LIBINT_MAX_AM qcdb.BasisSet attribute LUMO

M

make_filename() qcdb.BasisSet static method mark_of_the_default qcdb.Keyword attribute qcdb.Keywords attribute mark_of_the_user qcdb.Keyword attribute qcdb.Keywords attribute max_am() qcdb.BasisSet method max_function_per_shell() qcdb.BasisSet method max_nprimitive() qcdb.BasisSet method MCSCF TOTAL ENERGY MN15 DIPOLE MN15 FUNCTIONAL TOTAL ENERGY MN15 QUADRUPOLE MN15 TOTAL ENERGY module qcdb Molecule class in qcdb molecule() qcdb.BasisSet method MoleculeFormatError move_to_coc() qcdb.Molecule method MP2 CORRELATION ENERGY MP2 DIPOLE MP2 DIPOLE GRADIENT MP2 DOUBLES ENERGY MP2 OPPOSITE-SPIN CORRELATION ENERGY MP2 QUADRUPOLE MP2 SAME-SPIN CORRELATION ENERGY MP2 SINGLES ENERGY MP2 TOTAL ENERGY MP2 TOTAL GRADIENT MP2 TOTAL HESSIAN

MP2.5 CORRELATION ENERGY MP2.5 DOUBLES ENERGY MP2.5 OPPOSITE-SPIN CORRELATION ENERGY MP2.5 SAME-SPIN CORRELATION ENERGY MP2.5 SINGLES ENERGY MP2.5 TOTAL ENERGY MP3 CORRECTION ENERGY MP3 CORRELATION ENERGY MP3 DOUBLES ENERGY MP3 OPPOSITE-SPIN CORRELATION ENERGY MP3 SAME-SPIN CORRELATION ENERGY MP3 SINGLES ENERGY MP3 TOTAL ENERGY MP3 TOTAL GRADIENT MP3 TOTAL HESSIAN MP4 CORRECTION ENERGY MP4 CORRELATION ENERGY MP4 TOTAL ENERGY MP4(SDQ) CORRELATION ENERGY MP4(SDQ) TOTAL ENERGY MP4(SDTQ) CORRELATION ENERGY MP4(SDTQ) TOTAL ENERGY MP4(T) CORRECTION ENERGY MP5 CORRELATION ENERGY MP5 TOTAL ENERGY MP6 CORRELATION ENERGY MP6 TOTAL ENERGY MPWPW DIPOLE MPWPW FUNCTIONAL TOTAL ENERGY MPWPW QUADRUPOLE MPWPW TOTAL ENERGY

N

N ALPHA ELECTRONS N ATOMS N BASIS N BASIS FUNCTIONS N BETA ELECTRONS N MO N MOLECULAR ORBITALS

name() qcdb.BasisSet method nao() qcdb.BasisSet method nbf() qcdb.BasisSet method nprimitive() qcdb.BasisSet method nshell() qcdb.BasisSet method nshell_on_center() qcdb.BasisSet method NUCLEAR REPULSION ENERGY

O

ONE-ELECTRON ENERGY

optimize() in module qcdb optking() in module qcdb

P

ParsingValidationError PBE DIPOLE PBE FUNCTIONAL TOTAL ENERGY PBE QUADRUPOLE PBE TOTAL ENERGY PBE TOTAL GRADIENT PBE-D2 DISPERSION CORRECTION ENERGY PBE-D2 DISPERSION CORRECTION GRADIENT PBE-D2 TOTAL ENERGY PBE-D3 DISPERSION CORRECTION ENERGY PBE-D3 DISPERSION CORRECTION GRADIENT PBE-D3 TOTAL ENERGY PBE-D3(BJ) DISPERSION CORRECTION ENERGY PBE-D3(BJ) DISPERSION CORRECTION GRADIENT PBE-D3(BJ) TOTAL ENERGY PBE-D3M DISPERSION CORRECTION ENERGY PBE-D3M DISPERSION CORRECTION GRADIENT PBE-D3M TOTAL ENERGY PBE-D3M(BJ) DISPERSION CORRECTION ENERGY PBE-D3M(BJ) DISPERSION CORRECTION GRADIENT PBE-D3M(BJ) TOTAL ENERGY PBE0 DIPOLE PBE0 FUNCTIONAL TOTAL ENERGY PBE0 QUADRUPOLE PBE0 TOTAL ENERGY PBE0-2 DIPOLE PBE0-2 DOUBLE-HYBRID CORRECTION ENERGY PBE0-2 FUNCTIONAL TOTAL ENERGY PBE0-2 QUADRUPOLE PBE0-2 TOTAL ENERGY PBE0-D2 DISPERSION CORRECTION ENERGY PBE0-D2 DISPERSION CORRECTION GRADIENT PBE0-D2 TOTAL ENERGY PBE0-D3 DISPERSION CORRECTION ENERGY PBE0-D3 DISPERSION CORRECTION GRADIENT PBE0-D3 TOTAL ENERGY PBE0-D3(BJ) DISPERSION CORRECTION ENERGY PBE0-D3(BJ) DISPERSION CORRECTION GRADIENT PBE0-D3(BJ) TOTAL ENERGY PBE0-D3M DISPERSION CORRECTION ENERGY PBE0-D3M DISPERSION CORRECTION GRADIENT PBE0-D3M TOTAL ENERGY PBE0-D3M(BJ) DISPERSION CORRECTION ENERGY

PBE0-D3M(BJ) DISPERSION CORRECTION GRADIENT PBE0-D3M(BJ) TOTAL ENERGY PBE0-DH DIPOLE PBE0-DH DOUBLE-HYBRID CORRECTION ENERGY PBE0-DH FUNCTIONAL TOTAL ENERGY PBE0-DH QUADRUPOLE PBE0-DH TOTAL ENERGY PCM POLARIZATION ENERGY PE ENERGY print_by_level() qcdb.BasisSet method print_changed() qcdb.Keywords method print_detail() qcdb.BasisSet method print_detail_cfour() qcdb.BasisSet method print_detail_gamess() qcdb.BasisSet method print_detail_nwchem() qcdb.BasisSet method print_ring_planes() qcdb.Molecule method print_summary() qcdb.BasisSet method print_variables() in module qcdb properties() in module qcdb PTPSS DIPOLE PTPSS DOUBLE-HYBRID CORRECTION ENERGY PTPSS FUNCTIONAL TOTAL ENERGY PTPSS QUADRUPOLE PTPSS TOTAL ENERGY PW6B95 DIPOLE PW6B95 FUNCTIONAL TOTAL ENERGY PW6B95 QUADRUPOLE PW6B95 TOTAL ENERGY PW86PBE DIPOLE PW86PBE FUNCTIONAL TOTAL ENERGY PW86PBE QUADRUPOLE PW86PBE TOTAL ENERGY PW91 DIPOLE PW91 FUNCTIONAL TOTAL ENERGY PW91 QUADRUPOLE PW91 TOTAL ENERGY PWPB95 DIPOLE PWPB95 DOUBLE-HYBRID CORRECTION ENERGY PWPB95 FUNCTIONAL TOTAL ENERGY PWPB95 QUADRUPOLE PWPB95 TOTAL ENERGY pyconstruct() qcdb.BasisSet static method pyprint() qcdb.BasisSet method PYTHONPATH

Q

qcdb module QcdbException QCISD CORRELATION ENERGY QCISD DOUBLES ENERGY QCISD OPPOSITE-SPIN CORRELATION ENERGY

QCISD SAME-SPIN CORRELATION ENERGY QCISD SINGLES ENERGY QCISD TOTAL ENERGY QCISD(T) CORRECTION ENERGY QCISD(T) CORRELATION ENERGY QCISD(T) TOTAL ENERGY

R

refresh() qcdb.BasisSet method require() qcdb.Keyword method qcdb.Keywords method

rotational_symmetry_number() qcdb.Molecule method rotor_type() qcdb.Molecule method run_dftd3() qcdb.Molecule method

S

save_string_xyz() qcdb.Molecule method save_xyz() qcdb.Molecule method SCF DIPOLE SCF DIPOLE GRADIENT SCF ITERATION ENERGY SCF ITERATIONS SCF QUADRUPOLE SCF TOTAL ENERGY SCF TOTAL GRADIENT SCF TOTAL HESSIAN scf_xtpl_helgaker_2() in module qcdb scf_xtpl_helgaker_3() in module qcdb scramble() qcdb.Molecule method SCS(N)-MP2 CORRELATION ENERGY SCS(N)-MP2 TOTAL ENERGY SCS-MP2 CORRELATION ENERGY SCS-MP2 TOTAL ENERGY SCS-MP2-VDW CORRELATION ENERGY SCS-MP2-VDW TOTAL ENERGY set_fragment_pattern() qcdb.Molecule method set_keywords() in module qcdb set_molecule() in module qcdb set_name() qcdb.BasisSet method

set_options() in module qcdb shell() qcdb.BasisSet method shell_on_center() qcdb.BasisSet method shell_sorter_am() qcdb.BasisSet static method shell_sorter_ncenter() qcdb.BasisSet static method shell_to_ao_function() qcdb.BasisSet method shell_to_basis_function() qcdb.BasisSet method shell_to_center() qcdb.BasisSet method shortstr() qcdb.Keyword method SOGGA11 DIPOLE SOGGA11 FUNCTIONAL TOTAL ENERGY SOGGA11 QUADRUPOLE SOGGA11 TOTAL ENERGY SOGGA11-X DIPOLE SOGGA11-X FUNCTIONAL TOTAL ENERGY SOGGA11-X QUADRUPOLE SOGGA11-X TOTAL ENERGY suggest() qcdb.Keyword method qcdb.Keywords method SVWN DIPOLE SVWN FUNCTIONAL TOTAL ENERGY SVWN QUADRUPOLE SVWN TOTAL ENERGY

T

T(CCSD) CORRECTION ENERGY TDDFT ROOT 0 -> ROOT 1 DIPOLE TDDFT ROOT 0 -> ROOT 1 OSCILLATOR STRENGTH (LEN) TDDFT ROOT 0 -> ROOT 1 QUADRUPOLE TDDFT ROOT 0 -> ROOT 10 DIPOLE TDDFT ROOT 0 -> ROOT 10 OSCILLATOR STRENGTH (LEN) TDDFT ROOT 0 -> ROOT 10 QUADRUPOLE TDDFT ROOT 0 -> ROOT 2 DIPOLE TDDFT ROOT 0 -> ROOT 2 OSCILLATOR STRENGTH (LEN) TDDFT ROOT 0 -> ROOT 2 QUADRUPOLE TDDFT ROOT 0 -> ROOT 3 DIPOLE TDDFT ROOT 0 -> ROOT 3 OSCILLATOR STRENGTH (LEN) TDDFT ROOT 0 -> ROOT 3 QUADRUPOLE TDDFT ROOT 0 -> ROOT 4 DIPOLE TDDFT ROOT 0 -> ROOT 4 OSCILLATOR STRENGTH (LEN) TDDFT ROOT 0 -> ROOT 4 QUADRUPOLE TDDFT ROOT 0 -> ROOT 5 DIPOLE TDDFT ROOT 0 -> ROOT 5 OSCILLATOR STRENGTH (LEN) TDDFT ROOT 0 -> ROOT 5 QUADRUPOLE TDDFT ROOT 0 -> ROOT 6 DIPOLE TDDFT ROOT 0 -> ROOT 6 OSCILLATOR STRENGTH (LEN) TDDFT ROOT 0 -> ROOT 6 QUADRUPOLE TDDFT ROOT 0 -> ROOT 7 DIPOLE TDDFT ROOT 0 -> ROOT 7 OSCILLATOR STRENGTH (LEN) TDDFT ROOT 0 -> ROOT 7 QUADRUPOLE TDDFT ROOT 0 -> ROOT 8 DIPOLE TDDFT ROOT 0 -> ROOT 8 OSCILLATOR STRENGTH (LEN) TDDFT ROOT 0 -> ROOT 8 QUADRUPOLE TDDFT ROOT 0 -> ROOT 9 DIPOLE TDDFT ROOT 0 -> ROOT 9 OSCILLATOR STRENGTH (LEN) TDDFT ROOT 0 -> ROOT 9 QUADRUPOLE TDDFT ROOT 1 EXCITATION ENERGY - AG SYMMETRY TDDFT ROOT 1 EXCITATION ENERGY - AU SYMMETRY TDDFT ROOT 1 EXCITATION ENERGY - B1U SYMMETRY TDDFT ROOT 1 EXCITATION ENERGY - B2U SYMMETRY TDDFT ROOT 1 EXCITATION ENERGY - B3U SYMMETRY TDDFT ROOT 1 EXCITED STATE ENERGY - AG SYMMETRY TDDFT ROOT 1 EXCITED STATE ENERGY - AU SYMMETRY TDDFT ROOT 1 EXCITED STATE ENERGY - B1U SYMMETRY TDDFT ROOT 1 EXCITED STATE ENERGY - B2U SYMMETRY TDDFT ROOT 1 EXCITED STATE ENERGY - B3U SYMMETRY TDDFT ROOT 10 EXCITATION ENERGY - AG SYMMETRY TDDFT ROOT 10 EXCITATION ENERGY - AU SYMMETRY TDDFT ROOT 10 EXCITATION ENERGY - B1U SYMMETRY TDDFT ROOT 10 EXCITATION ENERGY - B2U SYMMETRY TDDFT ROOT 10 EXCITATION ENERGY - B3U SYMMETRY TDDFT ROOT 10 EXCITED STATE ENERGY - AG SYMMETRY TDDFT ROOT 10 EXCITED STATE ENERGY - AU SYMMETRY TDDFT ROOT 10 EXCITED STATE ENERGY - B1U SYMMETRY TDDFT ROOT 10 EXCITED STATE ENERGY - B2U SYMMETRY TDDFT ROOT 10 EXCITED STATE ENERGY - B3U SYMMETRY TDDFT ROOT 2 EXCITATION ENERGY - AG SYMMETRY TDDFT ROOT 2 EXCITATION ENERGY - AU SYMMETRY TDDFT ROOT 2 EXCITATION ENERGY - B1U SYMMETRY TDDFT ROOT 2 EXCITATION ENERGY - B2U SYMMETRY TDDFT ROOT 2 EXCITATION ENERGY - B3U SYMMETRY TDDFT ROOT 2 EXCITED STATE ENERGY - AG SYMMETRY TDDFT ROOT 2 EXCITED STATE ENERGY - AU SYMMETRY TDDFT ROOT 2 EXCITED STATE ENERGY - B1U SYMMETRY TDDFT ROOT 2 EXCITED STATE ENERGY - B2U SYMMETRY TDDFT ROOT 2 EXCITED STATE ENERGY - B3U SYMMETRY TDDFT ROOT 3 EXCITATION ENERGY - AG SYMMETRY TDDFT ROOT 3 EXCITATION ENERGY - AU SYMMETRY TDDFT ROOT 3 EXCITATION ENERGY - B1U SYMMETRY TDDFT ROOT 3 EXCITATION ENERGY - B2U SYMMETRY TDDFT ROOT 3 EXCITATION ENERGY - B3U SYMMETRY TDDFT ROOT 3 EXCITED STATE ENERGY - AG SYMMETRY TDDFT ROOT 3 EXCITED STATE ENERGY - AU SYMMETRY TDDFT ROOT 3 EXCITED STATE ENERGY - B1U SYMMETRY

TDDFT ROOT 3 EXCITED STATE ENERGY - B2U SYMMETRY TDDFT ROOT 3 EXCITED STATE ENERGY - B3U SYMMETRY TDDFT ROOT 4 EXCITATION ENERGY - AG SYMMETRY TDDFT ROOT 4 EXCITATION ENERGY - AU SYMMETRY TDDFT ROOT 4 EXCITATION ENERGY - B1U SYMMETRY TDDFT ROOT 4 EXCITATION ENERGY - B2U SYMMETRY TDDFT ROOT 4 EXCITATION ENERGY - B3U SYMMETRY TDDFT ROOT 4 EXCITED STATE ENERGY - AG SYMMETRY TDDFT ROOT 4 EXCITED STATE ENERGY - AU SYMMETRY TDDFT ROOT 4 EXCITED STATE ENERGY - B1U SYMMETRY TDDFT ROOT 4 EXCITED STATE ENERGY - B2U SYMMETRY TDDFT ROOT 4 EXCITED STATE ENERGY - B3U SYMMETRY TDDFT ROOT 5 EXCITATION ENERGY - AG SYMMETRY TDDFT ROOT 5 EXCITATION ENERGY - AU SYMMETRY TDDFT ROOT 5 EXCITATION ENERGY - B1U SYMMETRY TDDFT ROOT 5 EXCITATION ENERGY - B2U SYMMETRY TDDFT ROOT 5 EXCITATION ENERGY - B3U SYMMETRY TDDFT ROOT 5 EXCITED STATE ENERGY - AG SYMMETRY TDDFT ROOT 5 EXCITED STATE ENERGY - AU SYMMETRY TDDFT ROOT 5 EXCITED STATE ENERGY - B1U SYMMETRY TDDFT ROOT 5 EXCITED STATE ENERGY - B2U SYMMETRY TDDFT ROOT 5 EXCITED STATE ENERGY - B3U SYMMETRY TDDFT ROOT 6 EXCITATION ENERGY - AG SYMMETRY TDDFT ROOT 6 EXCITATION ENERGY - AU SYMMETRY TDDFT ROOT 6 EXCITATION ENERGY - B1U SYMMETRY TDDFT ROOT 6 EXCITATION ENERGY - B2U SYMMETRY TDDFT ROOT 6 EXCITATION ENERGY - B3U SYMMETRY TDDFT ROOT 6 EXCITED STATE ENERGY - AG SYMMETRY TDDFT ROOT 6 EXCITED STATE ENERGY - AU SYMMETRY TDDFT ROOT 6 EXCITED STATE ENERGY - B1U SYMMETRY TDDFT ROOT 6 EXCITED STATE ENERGY - B2U SYMMETRY TDDFT ROOT 6 EXCITED STATE ENERGY - B3U SYMMETRY TDDFT ROOT 7 EXCITATION ENERGY - AG SYMMETRY TDDFT ROOT 7 EXCITATION ENERGY - AU SYMMETRY TDDFT ROOT 7 EXCITATION ENERGY - B1U SYMMETRY TDDFT ROOT 7 EXCITATION ENERGY - B2U SYMMETRY TDDFT ROOT 7 EXCITATION ENERGY - B3U SYMMETRY TDDFT ROOT 7 EXCITED STATE ENERGY - AG SYMMETRY TDDFT ROOT 7 EXCITED STATE ENERGY - AU SYMMETRY TDDFT ROOT 7 EXCITED STATE ENERGY - B1U SYMMETRY TDDFT ROOT 7 EXCITED STATE ENERGY - B2U SYMMETRY TDDFT ROOT 7 EXCITED STATE ENERGY - B3U SYMMETRY TDDFT ROOT 8 EXCITATION ENERGY - AG SYMMETRY TDDFT ROOT 8 EXCITATION ENERGY - AU SYMMETRY TDDFT ROOT 8 EXCITATION ENERGY - B1U SYMMETRY TDDFT ROOT 8 EXCITATION ENERGY - B2U SYMMETRY TDDFT ROOT 8 EXCITATION ENERGY - B3U SYMMETRY TDDFT ROOT 8 EXCITED STATE ENERGY - AG SYMMETRY TDDFT ROOT 8 EXCITED STATE ENERGY - AU SYMMETRY TDDFT ROOT 8 EXCITED STATE ENERGY - B1U SYMMETRY TDDFT ROOT 8 EXCITED STATE ENERGY - B2U SYMMETRY TDDFT ROOT 8 EXCITED STATE ENERGY - B3U SYMMETRY TDDFT ROOT 9 EXCITATION ENERGY - AG SYMMETRY TDDFT ROOT 9 EXCITATION ENERGY - AU SYMMETRY TDDFT ROOT 9 EXCITATION ENERGY - B1U SYMMETRY TDDFT ROOT 9 EXCITATION ENERGY - B2U SYMMETRY TDDFT ROOT 9 EXCITATION ENERGY - B3U SYMMETRY TDDFT ROOT 9 EXCITED STATE ENERGY - AG SYMMETRY TDDFT ROOT 9 EXCITED STATE ENERGY - AU SYMMETRY TDDFT ROOT 9 EXCITED STATE ENERGY - B1U SYMMETRY TDDFT ROOT 9 EXCITED STATE ENERGY - B2U SYMMETRY TDDFT ROOT 9 EXCITED STATE ENERGY - B3U SYMMETRY test_basis_set() qcdb.BasisSet static method TestComparisonError to_arrays() qcdb.Molecule method to_dict() qcdb.Molecule method to_schema() qcdb.Molecule method to_string() qcdb.Molecule method TWO-ELECTRON ENERGY

U

unwind_by_accession() qcdb.Keywords method

UpgradeHelper

V

ValidationError value qcdb.Keyword attribute

value2 qcdb.Keyword attribute variable() in module qcdb vpt2() in module qcdb

W

WB97 DIPOLE WB97 FUNCTIONAL TOTAL ENERGY WB97 QUADRUPOLE WB97 TOTAL ENERGY WB97-CHG DISPERSION CORRECTION ENERGY WB97X DIPOLE WB97X FUNCTIONAL TOTAL ENERGY WB97X QUADRUPOLE WB97X TOTAL ENERGY WB97X-D DIPOLE WB97X-D FUNCTIONAL TOTAL ENERGY WB97X-D QUADRUPOLE WB97X-D TOTAL ENERGY WPBE DIPOLE WPBE FUNCTIONAL TOTAL ENERGY WPBE QUADRUPOLE

WPBE TOTAL ENERGY WPBE-D2 DISPERSION CORRECTION ENERGY WPBE-D2 DISPERSION CORRECTION GRADIENT WPBE-D2 TOTAL ENERGY WPBE-D3 DISPERSION CORRECTION ENERGY WPBE-D3 DISPERSION CORRECTION GRADIENT WPBE-D3 TOTAL ENERGY WPBE-D3(BJ) DISPERSION CORRECTION ENERGY WPBE-D3(BJ) DISPERSION CORRECTION GRADIENT WPBE-D3(BJ) TOTAL ENERGY WPBE-D3M DISPERSION CORRECTION ENERGY WPBE-D3M DISPERSION CORRECTION GRADIENT WPBE-D3M TOTAL ENERGY WPBE-D3M(BJ) DISPERSION CORRECTION ENERGY WPBE-D3M(BJ) DISPERSION CORRECTION GRADIENT WPBE-D3M(BJ) TOTAL ENERGY

X

xtpl_highest_1() in module qcdb

Y

yaml_run() in module qcdb

Z

ZAPT2 CORRELATION ENERGY ZAPT2 TOTAL ENERGY ZAPT3 CORRELATION ENERGY ZAPT3 TOTAL ENERGY ZAPT4 CORRELATION ENERGY ZAPT4 TOTAL ENERGY ZAPT5 CORRELATION ENERGY ZAPT5 TOTAL ENERGY ZAPT6 CORRELATION ENERGY

ZAPT6 TOTAL ENERGY ZAPT7 CORRELATION ENERGY ZAPT7 TOTAL ENERGY ZAPT8 CORRELATION ENERGY ZAPT8 TOTAL ENERGY ZAPT9 CORRELATION ENERGY ZAPT9 TOTAL ENERGY zero_ao_basis_set() qcdb.BasisSet static method zero_so_basis_set() qcdb.BasisSet class method